FMO DATABASE

FMODB ID: JQM99

Calculation Name: 4FDX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FDX

Chain ID: A

ChEMBL ID:

UniProt ID: A2SL37

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	61
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-293382.935514
FMO2-HF: Nuclear repulsion	269639.176865
FMO2-HF: Total energy	-23743.758649
FMO2-MP2: Total energy	-23812.799252

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:PRO)

Summations of interaction energy for fragment #1(A:1:PRO)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-11.499	-4.661	9.771	-5.51	-11.1	-0.033

Interaction energy analysis for fragmet #1(A:1:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : -0.005

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	ILE	0	0.018	0.017	3.802	-0.303	1.447	-0.011	-0.754	-0.985	0.001
4	A	4	GLN	0	-0.001	-0.004	6.245	-0.009	-0.009	0.000	0.000	0.000	0.000
5	A	5	MET	0	0.017	0.013	10.073	0.092	0.092	0.000	0.000	0.000	0.000
6	A	6	ASN	0	-0.001	0.007	12.029	0.019	0.019	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.042	-0.017	15.368	0.002	0.002	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.007	0.012	18.163	0.006	0.006	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.820	-0.911	21.427	-0.117	-0.117	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.020	0.013	23.312	0.003	0.003	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.852	0.944	19.762	0.163	0.163	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.023	0.002	22.526	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.023	0.003	20.255	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.785	-0.894	19.313	-0.262	-0.262	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.009	0.008	19.213	-0.019	-0.019	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.832	0.923	16.194	0.197	0.197	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.888	0.927	14.737	0.223	0.223	0.000	0.000	0.000	0.000
18	A	18	ASN	0	0.035	0.009	14.667	-0.063	-0.063	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.001	0.012	13.721	-0.027	-0.027	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.003	-0.009	10.269	-0.048	-0.048	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.009	0.025	9.668	-0.166	-0.166	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.072	0.037	10.751	-0.082	-0.082	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.029	-0.016	6.761	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.019	-0.023	6.202	-0.238	-0.238	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.934	-0.970	7.230	-0.647	-0.647	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.042	-0.021	9.214	0.040	0.040	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.009	0.017	2.587	-0.815	-0.147	0.809	-0.283	-1.194	-0.001
28	A	28	VAL	0	0.008	0.008	5.156	-0.128	-0.015	-0.001	-0.004	-0.107	0.000
29	A	29	ARG	1	0.911	0.960	6.459	0.545	0.545	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.110	-0.092	7.199	0.152	0.152	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.048	-0.025	2.481	-0.370	0.092	0.651	-0.200	-0.914	-0.001
32	A	32	ASP	-1	-0.934	-0.938	5.736	-0.141	-0.141	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.041	-0.004	2.405	-1.148	-0.330	1.412	-0.474	-1.756	-0.001
34	A	34	ARG	1	0.896	0.895	5.477	0.179	0.179	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.068	0.012	4.987	-0.606	-0.524	-0.001	-0.001	-0.080	0.000
36	A	36	ASP	-1	-0.810	-0.856	6.136	-1.046	-1.046	0.000	0.000	0.000	0.000
37	A	37	GLN	0	0.029	0.017	3.075	-0.928	0.045	0.171	-0.319	-0.826	0.000
38	A	38	VAL	0	-0.018	0.005	2.014	-9.359	-8.057	6.725	-3.391	-4.636	-0.031
39	A	39	ARG	1	0.822	0.907	3.599	3.480	4.150	0.016	-0.084	-0.602	0.000
40	A	40	ILE	0	0.010	0.001	5.219	-0.100	-0.100	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.011	0.005	7.706	0.170	0.170	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.020	-0.022	10.902	0.014	0.014	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.029	-0.023	13.783	0.026	0.026	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.814	-0.915	16.695	-0.191	-0.191	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.015	0.005	19.386	0.016	0.016	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.094	0.039	21.948	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.028	-0.032	25.673	0.006	0.006	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.825	-0.903	27.823	-0.038	-0.038	0.000	0.000	0.000	0.000
49	A	49	HIS	0	-0.053	-0.036	24.468	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	PHE	0	0.047	0.015	21.456	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.010	0.018	24.471	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.019	-0.018	24.511	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.018	0.006	27.118	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.008	0.014	29.509	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.004	-0.002	30.777	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.011	-0.038	28.913	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.005	-0.010	26.554	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.013	0.012	28.694	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	MET	0	0.003	0.019	31.956	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.773	0.896	25.552	0.054	0.054	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.044	-0.004	28.712	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:PRO)